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Molecule
Curcumenol
CAS: 19431-84-6 · C15H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19431-84-6
- Molecular Formula
- C15H22O2
- Molecular Mass
- 234.34 g/mol
Identifiers
CAS Registry Number
19431-84-6
SMILES
CC1=C[C@@]2(O)O[C@@]3(CC2=C(C)C)[C@@H](C)CC[C@@H]13
InChI Key
ISFMXVMWEWLJGJ-NZBPQXDJSA-N
InChI
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1
Names and Synonyms
- Curcumenol Common Name
- 6H-3a,6-Epoxyazulen-6-ol, 1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)- Synonym
- 5β-Guaia-7(11),9-dien-8α-ol, 5,8-epoxy- Synonym
- 6H-3a,6-Epoxyazulen-6-ol, 1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, [3S-(3α,3aα,6α,8aβ)]- Synonym
- (3S,3aS,6R,8aS)-1,2,3,4,5,8a-Hexahydro-3,8-dimethyl-5-(1-methylethylidene)-6H-3a,6-epoxyazulen-6-ol Synonym
- (+)-Curcumenol Synonym
- Curcumenol Synonym
- Curcumenol, (+)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 234.34 g/mol | CAS Common Chemistry |
| 234.33899999999997 g/mol | RDKit | |
| 234.339 g/mol | RDKit | |
| Canonical SMILES | OC12OC3(CC1=C(C)C)C(C(=C2)C)CCC3C | CAS Common Chemistry |
| InChI | InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ISFMXVMWEWLJGJ-NZBPQXDJSA-N | CAS Common Chemistry |
| Melting Point | 113-115 °C | CAS Common Chemistry |
| Name | Curcumenol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 3.1765000000000017 | RDKit |
| 3.1765 | RDKit | |
| Molar Refractivity | 67.40180000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7333 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 234.161979944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 234.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22O2.
